1-(3-thiophen-2-ylpropanoylamino)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclopropane-1-carboxylic acid

C26H37NO3S2 — CID 163636995

IUPAC1-(3-thiophen-2-ylpropanoylamino)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclopropane-1-carboxylic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC1CC1(NC(=O)CCc1cccs1)C(=O)O
InChIInChI=1S/C26H37NO3S2/c1-19(2)8-5-9-20(3)10-6-11-21(4)15-17-32-23-18-26(23,25(29)30)27-24(28)14-13-22-12-7-16-31-22/h7-8,10,12,15-16,23H,5-6,9,11,13-14,17-18H2,1-4H3,(H,27,28)(H,29,30)/b20-10+,21-15+
InChIKeyIBAFMFPATVZRBH-FWNMTUQUSA-N
MW475.72 g/mol
LogP6.55
Rot. Bonds14

About 1-(3-thiophen-2-ylpropanoylamino)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclopropane-1-carboxylic acid

1-(3-thiophen-2-ylpropanoylamino)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclopropane-1-carboxylic acid (PubChem CID 163636995) has the molecular formula C26H37NO3S2 and a molecular weight of 475.72 g/mol. Its IUPAC name is 1-(3-thiophen-2-ylpropanoylamino)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-thiophen-2-ylpropanoylamino)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclopropane-1-carboxylic acid
PubChem CID163636995
Molecular FormulaC26H37NO3S2
Molecular Weight475.72 g/mol
Exact Mass475.22
IUPAC Name1-(3-thiophen-2-ylpropanoylamino)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclopropane-1-carboxylic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC1CC1(NC(=O)CCc1cccs1)C(=O)O
InChIInChI=1S/C26H37NO3S2/c1-19(2)8-5-9-20(3)10-6-11-21(4)15-17-32-23-18-26(23,25(29)30)27-24(28)14-13-22-12-7-16-31-22/h7-8,10,12,15-16,23H,5-6,9,11,13-14,17-18H2,1-4H3,(H,27,28)(H,29,30)/b20-10+,21-15+
InChIKeyIBAFMFPATVZRBH-FWNMTUQUSA-N
XLogP6.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.72
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-thiophen-2-ylpropanoylamino)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-thiophen-2-ylpropanoylamino)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclopropane-1-carboxylic acid (CID 163636995) is 1-(3-thiophen-2-ylpropanoylamino)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-thiophen-2-ylpropanoylamino)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-thiophen-2-ylpropanoylamino)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclopropane-1-carboxylic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC1CC1(NC(=O)CCc1cccs1)C(=O)O.
What is the InChIKey of 1-(3-thiophen-2-ylpropanoylamino)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclopropane-1-carboxylic acid?
The InChIKey is IBAFMFPATVZRBH-FWNMTUQUSA-N. The full InChI is InChI=1S/C26H37NO3S2/c1-19(2)8-5-9-20(3)10-6-11-21(4)15-17-32-23-18-26(23,25(29)30)27-24(28)14-13-22-12-7-16-31-22/h7-8,10,12,15-16,23H,5-6,9,11,13-14,17-18H2,1-4H3,(H,27,28)(H,29,30)/b20-10+,21-15+.
What are the key properties of 1-(3-thiophen-2-ylpropanoylamino)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclopropane-1-carboxylic acid?
1-(3-thiophen-2-ylpropanoylamino)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclopropane-1-carboxylic acid has a molecular weight of 475.72 g/mol, XLogP of 6.55, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-thiophen-2-ylpropanoylamino)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 163636995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).